CID 506410

Chembl1096109

Structural Information

Molecular Formula
C24H23N3O3
SMILES
C=CCN1C=C(C2=CC=CC=C21)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N3O3/c1-2-12-27-17-20(19-10-6-7-11-21(19)27)22(28)24(30)26-15-13-25(14-16-26)23(29)18-8-4-3-5-9-18/h2-11,17H,1,12-16H2
InChIKey
ZERPXINIJJSXQP-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(1-prop-2-enylindol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

401.17395 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18123 197.5
[M+Na]+ 424.16317 202.5
[M-H]- 400.16667 203.5
[M+NH4]+ 419.20777 205.8
[M+K]+ 440.13711 196.2
[M+H-H2O]+ 384.17121 186.0
[M+HCOO]- 446.17215 211.5
[M+CH3COO]- 460.18780 205.1
[M+Na-2H]- 422.14862 195.3
[M]+ 401.17340 195.9
[M]- 401.17450 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe